bryanherger / xdrawchem

Related projects ⓘ

Alternatives and complementary repositories for xdrawchem

• MDAnalysis / GridDataFormats
  GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
  ☆29Updated last week
• IUPAC-InChI / InChI
  Main InChI repository
  ☆68Updated last week
• scotthartley / blmol
  A script for importing molecular geometries into Blender
  ☆32Updated 2 years ago
• kzfm / pygamess
  GAMESS wrapper for Python
  ☆43Updated last year
• cheminfo / wikipedia
  Wikipedia chemical structure explorer
  ☆55Updated this week
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 6 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆55Updated 9 months ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆22Updated 2 weeks ago
• sciapp / pyMolDyn
  A molecule viewer with cavity computation
  ☆16Updated last year
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆32Updated last year
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆130Updated last week
• osmart / hole2
  Source code for HOLE program.
  ☆30Updated 3 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆43Updated 3 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated last year
• arose / simpletraj
  Simple library for reading trajectory coordinates
  ☆17Updated 8 years ago
• 3dmol / jupyterlab_3Dmol
  JupyterLab extension for py3Dmol
  ☆19Updated 2 years ago
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆95Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆79Updated 2 weeks ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆120Updated 2 weeks ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆76Updated 2 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated 6 months ago
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆20Updated 5 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆42Updated last week
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 2 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆61Updated 2 weeks ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆24Updated 3 years ago
• grimme-lab / orca.vim
  Syntax highlighting for Orca input files in vim
  ☆15Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆55Updated last week